1.0 2010-04-08 22:14:48 UTC 2019-11-26 03:18:30 UTC FDB020117 Neoacrimarine B Alkaloid from Yalaha. Neoacrimarine B is found in citrus. Neoacrimarine B C39H41NO9 667.7441 667.278131915 1,6-dihydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5-dimethoxy-9,10-dihydroacridin-9-one 1,6-dihydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5-dimethoxy-10H-acridin-9-one 149301-47-3 COC1=C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)C2=C(C(O)=C1)C(=O)C1=C(N2)C(OC)=C(O)C=C1 InChI=1S/C39H41NO9/c1-11-37(3,4)21-15-19-32(44)26-20(17-39(7,8)49-35(26)28(38(5,6)12-2)33(19)48-36(21)45)25-24(46-9)16-23(42)27-30(25)40-29-18(31(27)43)13-14-22(41)34(29)47-10/h11-16,20,41-42,44H,1-2,17H2,3-10H3,(H,40,43) LOTKMARBSZKWMQ-UHFFFAOYSA-N belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Acridones Organic compounds Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Anisoles Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Hydroquinolones Lactones Linear pyranocoumarins Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyranochromenes Pyranones and derivatives Pyridines and derivatives Vinylogous acids Vinylogous amides 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran Acridone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Benzopyran Chromane Coumarin Dihydroquinoline Dihydroquinolone Ether Heteroaromatic compound Hydrocarbon derivative Lactone Linear pyranocoumarin Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyran Pyranochromene Pyranocoumarin Pyranone Pyridine Vinylogous acid Vinylogous amide logp 6.59 ALOGPS logs -5.42 ALOGPS solubility 2.51e-03 g/l ALOGPS melting_point Mp 240-243° logp 9.13 ChemAxon pka_strongest_acidic 7.33 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 1,6-dihydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5-dimethoxy-9,10-dihydroacridin-9-one ChemAxon average_mass 667.7441 ChemAxon mono_mass 667.278131915 ChemAxon smiles COC1=C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)C2=C(C(O)=C1)C(=O)C1=C(N2)C(OC)=C(O)C=C1 ChemAxon formula C39H41NO9 ChemAxon inchi InChI=1S/C39H41NO9/c1-11-37(3,4)21-15-19-32(44)26-20(17-39(7,8)49-35(26)28(38(5,6)12-2)33(19)48-36(21)45)25-24(46-9)16-23(42)27-30(25)40-29-18(31(27)43)13-14-22(41)34(29)47-10/h11-16,20,41-42,44H,1-2,17H2,3-10H3,(H,40,43) ChemAxon inchikey LOTKMARBSZKWMQ-UHFFFAOYSA-N ChemAxon polar_surface_area 143.78 ChemAxon refractivity 187.43 ChemAxon polarizability 72.04 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 700585 Specdb::CMs 700586 Specdb::CMs 700587 Specdb::CMs 700588 Specdb::CMs 700589 Specdb::CMs 700590 Specdb::CMs 700591 Specdb::CMs 700592 Specdb::CMs 700593 Specdb::CMs 700594 Specdb::CMs 700595 Specdb::CMs 700596 Specdb::CMs 700597 Specdb::CMs 700598 Specdb::CMs 700599 Specdb::CMs 700600 Specdb::CMs 700601 Specdb::CMs 700602 Specdb::CMs 700603 Specdb::CMs 700604 Specdb::CMs 700605 Specdb::CMs 700606 Specdb::CMs 700607 Specdb::CMs 700608 Specdb::MsMs 300952 Specdb::MsMs 300953 Specdb::MsMs 300954 Specdb::MsMs 343351 Specdb::MsMs 343352 Specdb::MsMs 343353 Specdb::MsMs 2803914 Specdb::MsMs 2803915 Specdb::MsMs 2803916 Specdb::MsMs 2875073 Specdb::MsMs 2875074 Specdb::MsMs 2875075 HMDB40385 #<Reference:0x000055ce31745220> Citrus Unknown generic